N-methyl-1-(1-methylpiperidin-4-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 834480
• Molecular Formular: C20H35N5O
• Molecular Mass: 361.5248
• Monoisotopic Mass: 361.28416077
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1CCCN(C1)C1CCN(CC1)C)C
• InChI: InChI=1S/C20H35N5O/c1-4-6-17-13-18(22-21-17)15-24(3)20(26)16-7-5-10-25(14-16)19-8-11-23(2)12-9-19/h13,16,19H,4-12,14-15H2,1-3H3,(H,21,22)
• InChIKey: CZTRTLTYYXIGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(1-methylpiperidin-4-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-methyl-1-(1-methylpiperidin-4-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: N,1'-dimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7749832
• LogD (pH = 7.4): -1.5664921
• Log P: 1.3631846
• Molar Refractivity: 107.3352 cm^3
• Polarizability: 41.164764 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.45
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 6